REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ofp_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.008 0.000 1.382 9 E CA 0.000 56.406 56.400 0.009 0.000 0.976 9 E CB 0.000 29.704 29.700 0.006 0.000 0.812 10 L N 3.003 124.230 121.223 0.008 0.000 2.335 10 L HA 0.477 4.818 4.340 0.000 0.000 0.268 10 L C -1.028 175.848 176.870 0.009 0.000 1.037 10 L CA -0.224 54.620 54.840 0.007 0.000 0.895 10 L CB 0.771 42.832 42.059 0.003 0.000 1.266 10 L HN -0.065 nan 8.230 nan 0.000 0.439 11 Q N 3.584 123.392 119.800 0.013 0.000 2.295 11 Q HA 0.195 4.536 4.340 0.000 0.000 0.259 11 Q C -0.541 175.469 176.000 0.015 0.000 0.976 11 Q CA 0.114 55.928 55.803 0.017 0.000 0.923 11 Q CB 1.506 30.258 28.738 0.024 0.000 1.185 11 Q HN 0.579 nan 8.270 nan 0.000 0.410 12 E N 2.671 122.879 120.200 0.013 0.000 3.303 12 E HA 0.111 4.461 4.350 0.000 0.000 0.215 12 E C -0.957 175.650 176.600 0.013 0.000 1.181 12 E CA -0.369 56.038 56.400 0.011 0.000 0.998 12 E CB 0.492 30.195 29.700 0.004 0.000 1.312 12 E HN 0.066 nan 8.360 nan 0.000 0.412 13 K N 2.672 123.084 120.400 0.020 0.000 2.227 13 K HA 0.243 4.564 4.320 0.000 0.000 0.280 13 K C -0.823 175.792 176.600 0.025 0.000 1.041 13 K CA -0.889 55.411 56.287 0.021 0.000 0.905 13 K CB 0.939 33.454 32.500 0.025 0.000 1.068 13 K HN 0.387 nan 8.250 nan 0.000 0.470 14 L N 6.263 127.497 121.223 0.019 0.000 2.265 14 L HA 0.302 4.642 4.340 0.000 0.000 0.288 14 L C 0.738 177.624 176.870 0.027 0.000 1.058 14 L CA 0.447 55.300 54.840 0.020 0.000 0.809 14 L CB 0.523 42.587 42.059 0.009 0.000 1.179 14 L HN 0.736 nan 8.230 nan 0.000 0.429 15 I N 3.762 124.356 120.570 0.039 0.000 2.556 15 I HA 0.334 4.504 4.170 0.000 0.000 0.251 15 I C 0.653 176.796 176.117 0.043 0.000 1.105 15 I CA 0.664 61.989 61.300 0.042 0.000 1.436 15 I CB 0.156 38.189 38.000 0.055 0.000 1.139 15 I HN 0.753 nan 8.210 nan 0.000 0.438 16 A N 0.085 122.936 122.820 0.052 0.000 2.594 16 A HA 0.619 4.939 4.320 0.000 0.000 0.296 16 A C -1.598 176.018 177.584 0.053 0.000 1.061 16 A CA -0.336 51.734 52.037 0.055 0.000 0.689 16 A CB 1.951 20.991 19.000 0.067 0.000 1.280 16 A HN -0.113 nan 8.150 nan 0.000 0.406 17 V N 3.246 123.196 119.914 0.060 0.000 2.509 17 V HA 0.644 4.764 4.120 0.000 0.000 0.289 17 V C -1.517 174.646 176.094 0.115 0.000 1.026 17 V CA -0.506 61.840 62.300 0.077 0.000 0.872 17 V CB 1.295 33.157 31.823 0.066 0.000 1.017 17 V HN 1.231 nan 8.190 nan 0.000 0.436 18 N N 4.970 123.740 118.700 0.118 0.000 2.545 18 N HA 0.588 5.328 4.740 0.000 0.000 0.289 18 N C -0.842 174.708 175.510 0.068 0.000 1.279 18 N CA -0.994 52.120 53.050 0.106 0.000 0.824 18 N CB 1.236 39.763 38.487 0.067 0.000 1.395 18 N HN 0.585 nan 8.380 nan 0.000 0.526 19 R N 0.889 121.358 120.500 -0.051 0.000 2.320 19 R HA 0.408 4.748 4.340 0.000 0.000 0.319 19 R C -0.438 175.713 176.300 -0.248 0.000 0.969 19 R CA -0.637 55.265 56.100 -0.331 0.000 0.857 19 R CB 0.388 30.434 30.300 -0.423 0.000 1.160 19 R HN 0.622 nan 8.270 nan 0.000 0.491 20 V N 0.396 120.181 119.914 -0.216 0.000 3.403 20 V HA 0.636 4.756 4.120 0.000 0.000 0.305 20 V C -0.086 175.919 176.094 -0.148 0.000 1.060 20 V CA -0.517 61.711 62.300 -0.120 0.000 1.053 20 V CB 1.700 33.497 31.823 -0.043 0.000 1.198 20 V HN 0.609 nan 8.190 nan 0.000 0.447 21 S N 0.351 115.992 115.700 -0.098 0.000 2.549 21 S HA 0.671 5.141 4.470 0.000 0.000 0.280 21 S C -0.942 173.618 174.600 -0.067 0.000 1.109 21 S CA -0.817 57.318 58.200 -0.109 0.000 0.905 21 S CB 1.448 64.581 63.200 -0.112 0.000 1.081 21 S HN 1.146 nan 8.310 nan 0.000 0.477 22 K N 3.058 123.417 120.400 -0.068 0.000 2.731 22 K HA 0.334 4.654 4.320 0.000 0.000 0.257 22 K C -1.129 175.444 176.600 -0.044 0.000 1.032 22 K CA -0.384 55.880 56.287 -0.039 0.000 0.983 22 K CB 0.957 33.448 32.500 -0.014 0.000 1.248 22 K HN 0.651 nan 8.250 nan 0.000 0.484 23 T N 2.291 116.819 114.554 -0.042 0.000 2.913 23 T HA 0.355 4.705 4.350 0.000 0.000 0.297 23 T C 0.258 174.944 174.700 -0.024 0.000 1.029 23 T CA -0.489 61.585 62.100 -0.042 0.000 1.104 23 T CB 1.234 70.078 68.868 -0.040 0.000 0.964 23 T HN 0.479 nan 8.240 nan 0.000 0.532 24 V N 0.791 120.692 119.914 -0.021 0.000 3.156 24 V HA 0.581 4.701 4.120 0.000 0.000 0.310 24 V C 1.276 177.366 176.094 -0.007 0.000 1.234 24 V CA -1.043 61.252 62.300 -0.008 0.000 1.065 24 V CB 1.859 33.683 31.823 0.002 0.000 1.088 24 V HN 0.799 nan 8.190 nan 0.000 0.451 25 K N 0.412 120.812 120.400 -0.000 0.000 2.152 25 K HA 0.033 4.353 4.320 0.000 0.000 0.206 25 K C 1.582 178.183 176.600 0.001 0.000 1.048 25 K CA 2.348 58.635 56.287 0.000 0.000 0.933 25 K CB -0.816 31.686 32.500 0.004 0.000 0.721 25 K HN 0.995 nan 8.250 nan 0.000 0.447 26 G N 0.011 108.814 108.800 0.004 0.000 2.453 26 G HA2 0.320 4.280 3.960 0.000 0.000 0.215 26 G HA3 0.320 4.280 3.960 0.000 0.000 0.215 26 G C 0.586 175.486 174.900 -0.000 0.000 1.147 26 G CA 0.373 45.478 45.100 0.008 0.000 0.802 26 G HN 0.709 nan 8.290 nan 0.000 0.535 27 G N -1.006 107.788 108.800 -0.011 0.000 2.455 27 G HA2 0.298 4.258 3.960 0.000 0.000 0.223 27 G HA3 0.298 4.258 3.960 0.000 0.000 0.223 27 G C -0.883 173.981 174.900 -0.060 0.000 1.226 27 G CA -0.307 44.774 45.100 -0.032 0.000 0.948 27 G HN 0.357 nan 8.290 nan 0.000 0.478 28 R N -0.660 119.775 120.500 -0.108 0.000 2.574 28 R HA 0.706 5.046 4.340 0.000 0.000 0.266 28 R C -0.145 176.016 176.300 -0.232 0.000 1.157 28 R CA -0.327 55.670 56.100 -0.171 0.000 1.187 28 R CB 0.733 30.898 30.300 -0.225 0.000 1.179 28 R HN 0.432 nan 8.270 nan 0.000 0.600 29 I N -1.544 118.853 120.570 -0.288 0.000 4.520 29 I HA 0.410 4.580 4.170 0.000 0.000 0.203 29 I C -0.286 175.461 176.117 -0.615 0.000 1.086 29 I CA -0.202 60.953 61.300 -0.241 0.000 1.569 29 I CB 0.896 38.874 38.000 -0.037 0.000 1.336 29 I HN 0.708 nan 8.210 nan 0.000 0.429 30 F N -0.514 119.402 119.950 -0.056 0.000 1.965 30 F HA 0.355 4.882 4.527 0.000 0.000 0.219 30 F C 0.409 176.080 175.800 -0.215 0.000 1.281 30 F CA 0.568 58.496 58.000 -0.119 0.000 1.224 30 F CB -0.910 38.103 39.000 0.022 0.000 2.014 30 F HN 0.372 nan 8.300 nan 0.000 0.113 31 S N 0.739 116.552 115.700 0.190 0.000 3.535 31 S HA -0.200 4.270 4.470 0.000 0.000 0.851 31 S C -0.993 173.528 174.600 -0.132 0.000 1.248 31 S CA -0.237 58.052 58.200 0.148 0.000 0.856 31 S CB -1.837 61.419 63.200 0.092 0.000 0.517 31 S HN 0.393 nan 8.310 nan 0.000 0.312 32 F N 0.118 120.089 119.950 0.037 0.000 2.588 32 F HA 0.657 5.184 4.527 0.000 0.000 0.310 32 F C 0.655 176.433 175.800 -0.037 0.000 1.082 32 F CA -0.670 57.338 58.000 0.013 0.000 0.929 32 F CB 2.647 41.652 39.000 0.009 0.000 1.254 32 F HN 0.783 nan 8.300 nan 0.000 0.455 33 T N 1.856 116.473 114.554 0.106 0.000 2.779 33 T HA 0.749 5.099 4.350 0.000 0.000 0.280 33 T C -0.867 173.771 174.700 -0.103 0.000 0.987 33 T CA -0.395 61.657 62.100 -0.080 0.000 0.966 33 T CB 0.703 69.529 68.868 -0.070 0.000 0.933 33 T HN 0.723 nan 8.240 nan 0.000 0.442 34 A N 5.208 127.896 122.820 -0.219 0.000 2.318 34 A HA 0.761 5.081 4.320 0.000 0.000 0.324 34 A C -0.916 176.566 177.584 -0.171 0.000 1.170 34 A CA -0.726 51.231 52.037 -0.133 0.000 0.810 34 A CB 0.825 19.772 19.000 -0.087 0.000 1.198 34 A HN 0.753 nan 8.150 nan 0.000 0.484 35 L N 3.766 124.977 121.223 -0.020 0.000 2.343 35 L HA 0.719 5.059 4.340 0.000 0.000 0.278 35 L C -0.468 176.458 176.870 0.093 0.000 0.996 35 L CA 0.028 54.926 54.840 0.097 0.000 0.831 35 L CB 1.429 43.603 42.059 0.191 0.000 1.232 35 L HN 0.994 nan 8.230 nan 0.000 0.413 36 T N 1.752 116.374 114.554 0.112 0.000 2.896 36 T HA 0.774 5.124 4.350 0.000 0.000 0.297 36 T C -0.652 174.120 174.700 0.120 0.000 1.108 36 T CA -0.649 61.502 62.100 0.084 0.000 1.004 36 T CB 2.248 71.137 68.868 0.035 0.000 1.159 36 T HN 0.238 nan 8.240 nan 0.000 0.499 37 V N 1.345 121.314 119.914 0.090 0.000 2.864 37 V HA 0.653 4.773 4.120 0.000 0.000 0.314 37 V C 0.410 176.539 176.094 0.059 0.000 1.073 37 V CA -0.733 61.627 62.300 0.100 0.000 0.956 37 V CB 1.581 33.456 31.823 0.085 0.000 1.023 37 V HN 0.962 nan 8.190 nan 0.000 0.435 38 V N 0.746 120.694 119.914 0.056 0.000 5.271 38 V HA 0.863 4.983 4.120 0.000 0.000 0.171 38 V C 0.828 176.939 176.094 0.029 0.000 1.167 38 V CA 0.488 62.807 62.300 0.031 0.000 1.392 38 V CB 0.093 31.928 31.823 0.020 0.000 2.159 38 V HN 1.513 nan 8.190 nan 0.000 0.354 39 G N 1.459 110.274 108.800 0.024 0.000 2.862 39 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 39 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 39 G C -0.252 174.655 174.900 0.012 0.000 1.134 39 G CA 0.225 45.336 45.100 0.017 0.000 0.791 39 G HN 0.757 nan 8.290 nan 0.000 0.592 40 D N 0.889 121.293 120.400 0.006 0.000 2.165 40 D HA 0.392 5.032 4.640 0.000 0.000 0.213 40 D C 1.930 178.234 176.300 0.006 0.000 0.983 40 D CA 1.875 55.879 54.000 0.005 0.000 0.881 40 D CB -0.451 40.350 40.800 0.002 0.000 1.028 40 D HN 1.995 nan 8.370 nan 0.000 0.457 41 G N -0.861 107.937 108.800 -0.004 0.000 3.246 41 G HA2 -0.176 3.785 3.960 0.000 0.000 0.218 41 G HA3 -0.176 3.785 3.960 0.000 0.000 0.218 41 G C 0.907 175.788 174.900 -0.032 0.000 0.978 41 G CA 0.090 45.183 45.100 -0.012 0.000 0.825 41 G HN 0.183 nan 8.290 nan 0.000 0.546 42 N N 0.727 119.414 118.700 -0.022 0.000 2.415 42 N HA 0.357 5.097 4.740 0.000 0.000 0.176 42 N C 1.435 176.926 175.510 -0.032 0.000 1.042 42 N CA 1.603 54.638 53.050 -0.025 0.000 0.902 42 N CB 0.511 38.990 38.487 -0.013 0.000 0.986 42 N HN 1.144 nan 8.380 nan 0.000 0.447 43 G N 0.021 108.803 108.800 -0.029 0.000 2.500 43 G HA2 -0.051 3.909 3.960 0.000 0.000 0.227 43 G HA3 -0.051 3.909 3.960 0.000 0.000 0.227 43 G C -0.515 174.374 174.900 -0.017 0.000 1.157 43 G CA -0.735 44.347 45.100 -0.030 0.000 0.945 43 G HN 0.085 nan 8.290 nan 0.000 0.518 44 R N -0.723 119.771 120.500 -0.011 0.000 2.604 44 R HA 0.789 5.129 4.340 0.000 0.000 0.281 44 R C -1.494 174.811 176.300 0.007 0.000 1.020 44 R CA -0.793 55.307 56.100 -0.000 0.000 0.899 44 R CB 3.066 33.368 30.300 0.002 0.000 1.205 44 R HN 0.591 nan 8.270 nan 0.000 0.450 45 V N 0.777 120.703 119.914 0.019 0.000 3.167 45 V HA 0.890 5.010 4.120 0.000 0.000 0.293 45 V C -1.466 174.665 176.094 0.063 0.000 1.379 45 V CA -0.254 62.067 62.300 0.035 0.000 1.019 45 V CB 2.274 34.116 31.823 0.031 0.000 1.115 45 V HN 0.877 nan 8.190 nan 0.000 0.442 46 G N 3.409 112.255 108.800 0.078 0.000 2.672 46 G HA2 0.832 4.792 3.960 0.000 0.000 0.292 46 G HA3 0.832 4.792 3.960 0.000 0.000 0.292 46 G C -1.545 173.459 174.900 0.173 0.000 1.375 46 G CA -0.414 44.754 45.100 0.113 0.000 0.890 46 G HN 1.608 nan 8.290 nan 0.000 0.476 47 F N -0.617 119.336 119.950 0.005 0.000 2.577 47 F HA 0.883 5.410 4.527 0.000 0.000 0.318 47 F C -0.027 175.792 175.800 0.031 0.000 1.065 47 F CA -1.842 56.167 58.000 0.015 0.000 0.929 47 F CB 2.202 41.208 39.000 0.009 0.000 1.237 47 F HN 0.722 nan 8.300 nan 0.000 0.468 48 G N 1.916 110.656 108.800 -0.101 0.000 2.683 48 G HA2 0.436 4.396 3.960 0.000 0.000 0.299 48 G HA3 0.436 4.396 3.960 0.000 0.000 0.299 48 G C -2.581 172.337 174.900 0.030 0.000 1.432 48 G CA -0.708 44.285 45.100 -0.177 0.000 0.978 48 G HN 0.823 nan 8.290 nan 0.000 0.513 49 Y N 2.236 122.478 120.300 -0.095 0.000 2.326 49 Y HA 0.622 5.172 4.550 0.000 0.000 0.337 49 Y C 0.520 176.418 175.900 -0.004 0.000 1.023 49 Y CA -0.066 58.047 58.100 0.021 0.000 1.143 49 Y CB 1.703 40.209 38.460 0.076 0.000 1.183 49 Y HN 0.669 nan 8.280 nan 0.000 0.485 50 G N 5.407 113.988 108.800 -0.364 0.000 2.660 50 G HA2 0.535 4.495 3.960 0.000 0.000 0.294 50 G HA3 0.535 4.495 3.960 0.000 0.000 0.294 50 G C -2.136 172.588 174.900 -0.293 0.000 1.369 50 G CA -1.073 43.890 45.100 -0.228 0.000 0.912 50 G HN 0.564 nan 8.290 nan 0.000 0.479 51 K N -0.081 120.243 120.400 -0.127 0.000 2.535 51 K HA 0.730 5.050 4.320 0.000 0.000 0.251 51 K C -1.311 175.294 176.600 0.007 0.000 0.942 51 K CA -0.570 55.679 56.287 -0.064 0.000 0.798 51 K CB 2.053 34.538 32.500 -0.025 0.000 1.267 51 K HN 1.214 nan 8.250 nan 0.000 0.434 52 A N 3.091 125.941 122.820 0.050 0.000 2.586 52 A HA 0.407 4.727 4.320 0.000 0.000 0.290 52 A C -0.134 177.533 177.584 0.138 0.000 1.086 52 A CA -0.735 51.342 52.037 0.066 0.000 0.665 52 A CB 1.379 20.395 19.000 0.025 0.000 1.279 52 A HN 0.838 nan 8.150 nan 0.000 0.423 53 R N 0.244 120.814 120.500 0.116 0.000 2.096 53 R HA -0.054 4.286 4.340 0.000 0.000 0.235 53 R C 0.497 176.908 176.300 0.184 0.000 1.127 53 R CA 1.941 58.140 56.100 0.166 0.000 0.968 53 R CB -0.006 30.343 30.300 0.081 0.000 0.861 53 R HN 0.817 nan 8.270 nan 0.000 0.440 54 E N -0.509 119.709 120.200 0.031 0.000 2.227 54 E HA 0.168 4.518 4.350 0.000 0.000 0.268 54 E C 0.647 177.112 176.600 -0.225 0.000 0.907 54 E CA -0.603 55.716 56.400 -0.135 0.000 0.786 54 E CB 1.878 31.500 29.700 -0.130 0.000 1.191 54 E HN -0.239 nan 8.360 nan 0.000 0.411 55 V N 1.780 121.406 119.914 -0.479 0.000 2.250 55 V HA -0.215 3.905 4.120 0.000 0.000 0.250 55 V C -0.692 175.291 176.094 -0.184 0.000 1.060 55 V CA 2.310 64.365 62.300 -0.408 0.000 1.030 55 V CB -1.835 29.714 31.823 -0.456 0.000 0.643 55 V HN 0.769 nan 8.190 nan 0.000 0.445 56 P HA -0.234 nan 4.420 nan 0.000 0.212 56 P C 1.770 179.025 177.300 -0.074 0.000 1.178 56 P CA 2.603 65.644 63.100 -0.099 0.000 0.915 56 P CB -0.242 31.404 31.700 -0.090 0.000 0.788 57 A N 0.657 123.436 122.820 -0.069 0.000 1.927 57 A HA -0.216 4.104 4.320 0.000 0.000 0.220 57 A C 2.573 180.132 177.584 -0.042 0.000 1.185 57 A CA 2.991 55.000 52.037 -0.047 0.000 0.639 57 A CB -1.695 17.282 19.000 -0.038 0.000 0.820 57 A HN 0.289 nan 8.150 nan 0.000 0.451 58 A N -0.346 122.449 122.820 -0.042 0.000 1.877 58 A HA -0.116 4.204 4.320 0.000 0.000 0.216 58 A C 2.209 179.756 177.584 -0.060 0.000 1.186 58 A CA 1.683 53.697 52.037 -0.038 0.000 0.620 58 A CB -0.612 18.384 19.000 -0.007 0.000 0.822 58 A HN 0.920 nan 8.150 nan 0.000 0.443 59 I N -1.135 119.400 120.570 -0.059 0.000 2.546 59 I HA -0.200 3.970 4.170 0.000 0.000 0.255 59 I C 2.312 178.402 176.117 -0.045 0.000 1.163 59 I CA 1.921 63.189 61.300 -0.054 0.000 1.457 59 I CB -0.085 37.887 38.000 -0.047 0.000 1.092 59 I HN 0.414 nan 8.210 nan 0.000 0.434 60 Q N 1.585 121.359 119.800 -0.044 0.000 1.993 60 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 60 Q C 2.083 178.061 176.000 -0.037 0.000 0.984 60 Q CA 2.103 57.884 55.803 -0.037 0.000 0.837 60 Q CB -0.242 28.475 28.738 -0.035 0.000 0.902 60 Q HN 0.438 nan 8.270 nan 0.000 0.423 61 K N -0.041 120.335 120.400 -0.039 0.000 2.020 61 K HA -0.211 4.110 4.320 0.000 0.000 0.212 61 K C 2.098 178.669 176.600 -0.048 0.000 1.050 61 K CA 1.431 57.694 56.287 -0.039 0.000 0.929 61 K CB -0.546 31.931 32.500 -0.039 0.000 0.714 61 K HN 0.324 nan 8.250 nan 0.000 0.443 62 A N 1.650 124.433 122.820 -0.062 0.000 1.903 62 A HA -0.247 4.073 4.320 0.000 0.000 0.219 62 A C 2.194 179.752 177.584 -0.045 0.000 1.191 62 A CA 1.926 53.925 52.037 -0.064 0.000 0.638 62 A CB -0.477 18.480 19.000 -0.072 0.000 0.823 62 A HN 0.181 nan 8.150 nan 0.000 0.451 63 M N -0.606 118.972 119.600 -0.036 0.000 2.065 63 M HA -0.134 4.346 4.480 0.000 0.000 0.259 63 M C 2.077 178.358 176.300 -0.032 0.000 1.069 63 M CA 1.577 56.861 55.300 -0.027 0.000 1.110 63 M CB -1.472 31.115 32.600 -0.023 0.000 1.328 63 M HN 0.435 nan 8.290 nan 0.000 0.405 64 E N -0.068 120.112 120.200 -0.034 0.000 2.023 64 E HA -0.211 4.139 4.350 0.000 0.000 0.196 64 E C 2.014 178.588 176.600 -0.042 0.000 1.003 64 E CA 1.246 57.627 56.400 -0.033 0.000 0.809 64 E CB -0.413 29.270 29.700 -0.028 0.000 0.755 64 E HN 0.190 nan 8.360 nan 0.000 0.449 65 K N 0.938 121.307 120.400 -0.052 0.000 2.280 65 K HA -0.031 4.289 4.320 0.000 0.000 0.202 65 K C 1.687 178.224 176.600 -0.105 0.000 1.047 65 K CA 1.164 57.409 56.287 -0.071 0.000 0.942 65 K CB -0.433 32.025 32.500 -0.070 0.000 0.739 65 K HN 0.104 nan 8.250 nan 0.000 0.457 66 A N 0.067 122.828 122.820 -0.098 0.000 1.872 66 A HA -0.065 4.255 4.320 0.000 0.000 0.214 66 A C 2.153 179.700 177.584 -0.062 0.000 1.187 66 A CA 1.390 53.363 52.037 -0.106 0.000 0.614 66 A CB -0.486 18.478 19.000 -0.061 0.000 0.826 66 A HN 0.291 nan 8.150 nan 0.000 0.442 67 R N 0.262 120.738 120.500 -0.041 0.000 2.140 67 R HA -0.173 4.167 4.340 0.000 0.000 0.250 67 R C 1.742 178.025 176.300 -0.028 0.000 1.150 67 R CA 1.813 57.897 56.100 -0.026 0.000 0.966 67 R CB -0.339 29.947 30.300 -0.023 0.000 0.869 67 R HN 0.638 nan 8.270 nan 0.000 0.445 68 R N 0.977 121.453 120.500 -0.040 0.000 2.244 68 R HA 0.022 4.362 4.340 0.000 0.000 0.111 68 R C 0.038 176.313 176.300 -0.041 0.000 0.601 68 R CA 0.068 56.146 56.100 -0.037 0.000 1.800 68 R CB -0.707 29.568 30.300 -0.042 0.000 0.620 68 R HN 0.380 nan 8.270 nan 0.000 0.671 69 N N 1.887 120.561 118.700 -0.044 0.000 3.044 69 N HA -0.215 4.525 4.740 0.000 0.000 0.308 69 N C -0.723 174.776 175.510 -0.019 0.000 1.097 69 N CA 1.044 54.072 53.050 -0.037 0.000 0.828 69 N CB -0.332 38.116 38.487 -0.066 0.000 0.968 69 N HN 0.310 nan 8.380 nan 0.000 0.623 70 M N 1.549 121.148 119.600 -0.001 0.000 2.472 70 M HA 0.419 4.899 4.480 0.000 0.000 0.331 70 M C 0.276 176.590 176.300 0.024 0.000 1.170 70 M CA -1.036 54.273 55.300 0.015 0.000 1.009 70 M CB 1.577 34.182 32.600 0.008 0.000 1.672 70 M HN 0.318 nan 8.290 nan 0.000 0.453 71 I N 2.459 123.050 120.570 0.035 0.000 2.498 71 I HA 0.294 4.464 4.170 0.000 0.000 0.301 71 I C -0.158 175.970 176.117 0.018 0.000 0.984 71 I CA -0.219 61.099 61.300 0.031 0.000 1.204 71 I CB 1.186 39.211 38.000 0.042 0.000 1.362 71 I HN 0.559 nan 8.210 nan 0.000 0.471 72 N N 5.688 124.396 118.700 0.013 0.000 2.439 72 N HA 0.332 5.072 4.740 0.000 0.000 0.249 72 N C -1.347 174.165 175.510 0.003 0.000 1.003 72 N CA -0.248 52.805 53.050 0.006 0.000 0.942 72 N CB 0.735 39.226 38.487 0.006 0.000 1.115 72 N HN 0.299 nan 8.380 nan 0.000 0.505 73 V N 2.021 121.931 119.914 -0.005 0.000 2.532 73 V HA 0.632 4.752 4.120 0.000 0.000 0.295 73 V C 1.220 177.302 176.094 -0.020 0.000 1.041 73 V CA -1.235 61.057 62.300 -0.014 0.000 0.926 73 V CB 0.849 32.657 31.823 -0.024 0.000 0.992 73 V HN 0.717 nan 8.190 nan 0.000 0.457 74 A N 4.502 127.308 122.820 -0.022 0.000 2.250 74 A HA 0.629 4.949 4.320 0.000 0.000 0.284 74 A C -0.172 177.388 177.584 -0.040 0.000 1.269 74 A CA 0.171 52.193 52.037 -0.024 0.000 0.834 74 A CB 0.080 19.068 19.000 -0.019 0.000 1.146 74 A HN 1.103 nan 8.150 nan 0.000 0.509 75 L N -0.886 120.313 121.223 -0.040 0.000 5.216 75 L HA 0.122 4.463 4.340 0.000 0.000 0.231 75 L C -1.601 175.249 176.870 -0.033 0.000 1.079 75 L CA -0.120 54.690 54.840 -0.049 0.000 0.839 75 L CB -0.207 41.821 42.059 -0.052 0.000 1.466 75 L HN 1.036 nan 8.230 nan 0.000 0.280 76 N N 3.788 122.468 118.700 -0.034 0.000 2.655 76 N HA 0.408 5.148 4.740 0.000 0.000 0.277 76 N C 0.167 175.664 175.510 -0.021 0.000 1.177 76 N CA -0.170 52.868 53.050 -0.020 0.000 0.882 76 N CB 1.055 39.538 38.487 -0.007 0.000 1.481 76 N HN 0.686 nan 8.380 nan 0.000 0.547 77 N N 1.783 120.471 118.700 -0.020 0.000 2.951 77 N HA -0.112 4.629 4.740 0.000 0.000 0.175 77 N C 0.430 175.925 175.510 -0.026 0.000 1.057 77 N CA 1.488 54.528 53.050 -0.017 0.000 1.074 77 N CB -1.046 37.433 38.487 -0.012 0.000 0.982 77 N HN 0.855 nan 8.380 nan 0.000 0.550 78 G N -0.511 108.263 108.800 -0.043 0.000 2.137 78 G HA2 -0.225 3.735 3.960 0.000 0.000 0.237 78 G HA3 -0.225 3.735 3.960 0.000 0.000 0.237 78 G C 0.076 174.925 174.900 -0.086 0.000 1.002 78 G CA 1.514 46.572 45.100 -0.071 0.000 0.702 78 G HN 0.822 nan 8.290 nan 0.000 0.515 79 T N -1.494 113.019 114.554 -0.068 0.000 2.718 79 T HA 0.656 5.006 4.350 0.000 0.000 0.267 79 T C 0.790 175.440 174.700 -0.083 0.000 0.957 79 T CA -0.399 61.661 62.100 -0.067 0.000 1.025 79 T CB 1.056 69.900 68.868 -0.041 0.000 1.355 79 T HN 0.256 nan 8.240 nan 0.000 0.572 80 L N 1.600 122.769 121.223 -0.090 0.000 2.700 80 L HA 0.235 4.575 4.340 0.000 0.000 0.234 80 L C 1.116 177.896 176.870 -0.151 0.000 1.156 80 L CA 0.897 55.660 54.840 -0.128 0.000 0.946 80 L CB -0.934 41.038 42.059 -0.145 0.000 1.216 80 L HN 0.942 nan 8.230 nan 0.000 0.493 81 Q N 0.406 120.151 119.800 -0.092 0.000 1.849 81 Q HA -0.323 4.017 4.340 0.000 0.000 0.327 81 Q C 0.141 176.136 176.000 -0.009 0.000 1.529 81 Q CA 2.350 58.118 55.803 -0.059 0.000 0.932 81 Q CB -0.748 27.928 28.738 -0.103 0.000 2.091 81 Q HN 0.793 nan 8.270 nan 0.000 0.685 82 H N -0.032 119.034 119.070 -0.007 0.000 2.824 82 H HA 0.769 5.325 4.556 0.000 0.000 0.345 82 H C -2.619 172.711 175.328 0.002 0.000 1.252 82 H CA -1.741 54.312 56.048 0.008 0.000 1.246 82 H CB 1.093 30.868 29.762 0.021 0.000 1.908 82 H HN 0.285 nan 8.280 nan 0.000 0.601 83 P HA 0.161 nan 4.420 nan 0.000 0.282 83 P C -0.831 176.702 177.300 0.387 0.000 1.262 83 P CA -0.163 63.085 63.100 0.246 0.000 0.773 83 P CB 1.496 33.414 31.700 0.363 0.000 0.879 84 V N 4.010 123.975 119.914 0.086 0.000 3.074 84 V HA 0.529 4.649 4.120 0.000 0.000 0.314 84 V C -0.467 175.747 176.094 0.198 0.000 1.117 84 V CA -0.934 61.466 62.300 0.167 0.000 1.014 84 V CB 2.671 34.491 31.823 -0.005 0.000 1.057 84 V HN 0.471 nan 8.190 nan 0.000 0.438 85 K N 1.470 122.016 120.400 0.243 0.000 2.422 85 K HA 0.766 5.086 4.320 0.000 0.000 0.251 85 K C -0.585 176.103 176.600 0.145 0.000 0.933 85 K CA -0.329 56.115 56.287 0.262 0.000 0.798 85 K CB 2.062 34.728 32.500 0.276 0.000 1.238 85 K HN 0.946 nan 8.250 nan 0.000 0.428 86 G N 0.738 109.613 108.800 0.125 0.000 2.605 86 G HA2 0.718 4.679 3.960 0.000 0.000 0.296 86 G HA3 0.718 4.679 3.960 0.000 0.000 0.296 86 G C -1.332 173.619 174.900 0.086 0.000 1.304 86 G CA -0.682 44.467 45.100 0.082 0.000 0.941 86 G HN 0.456 nan 8.290 nan 0.000 0.475 87 V N -1.765 118.194 119.914 0.076 0.000 3.077 87 V HA 0.781 4.901 4.120 0.000 0.000 0.299 87 V C -1.328 174.835 176.094 0.116 0.000 1.276 87 V CA -1.000 61.348 62.300 0.079 0.000 0.993 87 V CB 1.800 33.653 31.823 0.051 0.000 1.076 87 V HN 1.171 nan 8.190 nan 0.000 0.434 88 H N 2.150 121.215 119.070 -0.008 0.000 3.099 88 H HA 0.386 4.942 4.556 0.000 0.000 0.342 88 H C 0.735 176.053 175.328 -0.017 0.000 1.054 88 H CA 0.673 56.709 56.048 -0.020 0.000 1.328 88 H CB 2.497 32.231 29.762 -0.047 0.000 1.876 88 H HN 1.419 nan 8.280 nan 0.000 0.495 89 T N 1.933 116.269 114.554 -0.362 0.000 2.103 89 T HA -0.383 3.968 4.350 0.000 0.000 0.093 89 T C 1.787 176.471 174.700 -0.027 0.000 1.786 89 T CA 2.984 64.978 62.100 -0.177 0.000 0.758 89 T CB -1.601 67.173 68.868 -0.156 0.000 0.800 89 T HN 0.837 nan 8.240 nan 0.000 0.397 90 G N 1.418 110.235 108.800 0.029 0.000 2.491 90 G HA2 0.089 4.050 3.960 0.000 0.000 0.218 90 G HA3 0.089 4.050 3.960 0.000 0.000 0.218 90 G C 1.032 175.960 174.900 0.046 0.000 1.180 90 G CA 1.267 46.388 45.100 0.036 0.000 0.774 90 G HN 1.086 nan 8.290 nan 0.000 0.562 91 S N -0.665 115.076 115.700 0.067 0.000 2.593 91 S HA 0.708 5.179 4.470 0.000 0.000 0.297 91 S C -0.533 174.117 174.600 0.083 0.000 1.112 91 S CA -0.789 57.453 58.200 0.070 0.000 1.043 91 S CB 1.068 64.302 63.200 0.055 0.000 1.054 91 S HN 0.335 nan 8.310 nan 0.000 0.516 92 R N 1.412 121.977 120.500 0.110 0.000 2.513 92 R HA 0.606 4.946 4.340 0.000 0.000 0.301 92 R C -1.225 175.195 176.300 0.200 0.000 0.968 92 R CA -0.760 55.424 56.100 0.140 0.000 0.872 92 R CB 1.717 32.097 30.300 0.132 0.000 1.177 92 R HN 0.434 nan 8.270 nan 0.000 0.444 93 V N -0.096 119.925 119.914 0.177 0.000 2.656 93 V HA 0.692 4.812 4.120 0.000 0.000 0.307 93 V C -1.037 175.202 176.094 0.242 0.000 1.051 93 V CA -0.982 61.416 62.300 0.164 0.000 0.893 93 V CB 1.687 33.544 31.823 0.057 0.000 0.999 93 V HN 0.673 nan 8.190 nan 0.000 0.426 94 F N 6.322 126.334 119.950 0.104 0.000 2.495 94 F HA 0.932 5.459 4.527 0.000 0.000 0.327 94 F C -0.515 175.308 175.800 0.039 0.000 1.103 94 F CA -1.054 57.008 58.000 0.104 0.000 0.949 94 F CB 2.103 41.226 39.000 0.205 0.000 1.142 94 F HN 0.747 nan 8.300 nan 0.000 0.457 95 M N 5.858 124.881 119.600 -0.962 0.000 2.433 95 M HA 0.473 4.954 4.480 0.000 0.000 0.290 95 M C -1.552 174.200 176.300 -0.913 0.000 1.173 95 M CA -0.851 53.969 55.300 -0.800 0.000 0.905 95 M CB 2.382 34.769 32.600 -0.354 0.000 1.692 95 M HN 0.547 nan 8.290 nan 0.000 0.462 96 Q N 2.601 122.044 119.800 -0.595 0.000 2.397 96 Q HA 0.594 4.934 4.340 0.000 0.000 0.275 96 Q C -2.800 173.108 176.000 -0.154 0.000 1.090 96 Q CA -1.693 53.916 55.803 -0.323 0.000 0.809 96 Q CB 3.659 32.309 28.738 -0.147 0.000 1.362 96 Q HN 0.407 nan 8.270 nan 0.000 0.431 97 P HA 0.142 nan 4.420 nan 0.000 0.271 97 P C -1.359 175.926 177.300 -0.026 0.000 1.233 97 P CA 0.049 63.115 63.100 -0.056 0.000 0.764 97 P CB 0.483 32.165 31.700 -0.029 0.000 0.825 98 A N 3.582 126.386 122.820 -0.027 0.000 2.271 98 A HA 0.408 4.728 4.320 0.000 0.000 0.317 98 A C 0.528 178.112 177.584 -0.000 0.000 1.245 98 A CA -0.514 51.518 52.037 -0.008 0.000 0.857 98 A CB 0.355 19.349 19.000 -0.010 0.000 1.175 98 A HN 0.444 nan 8.150 nan 0.000 0.512 99 S N 1.827 117.532 115.700 0.007 0.000 2.571 99 S HA 0.047 4.517 4.470 0.000 0.000 0.298 99 S C 0.514 175.121 174.600 0.011 0.000 1.280 99 S CA 0.140 58.346 58.200 0.009 0.000 1.052 99 S CB -0.011 63.196 63.200 0.012 0.000 0.799 99 S HN 0.733 nan 8.310 nan 0.000 0.501 100 E N 1.213 121.421 120.200 0.013 0.000 2.467 100 E HA 0.278 4.629 4.350 0.000 0.000 0.264 100 E C 1.255 177.865 176.600 0.018 0.000 1.020 100 E CA 1.280 57.691 56.400 0.018 0.000 0.945 100 E CB -0.115 29.596 29.700 0.018 0.000 0.942 100 E HN 0.890 nan 8.360 nan 0.000 0.449 101 G N 1.469 110.282 108.800 0.022 0.000 2.221 101 G HA2 -0.292 3.668 3.960 0.000 0.000 0.265 101 G HA3 -0.292 3.668 3.960 0.000 0.000 0.265 101 G C 0.643 175.550 174.900 0.012 0.000 1.041 101 G CA 1.245 46.353 45.100 0.015 0.000 0.807 101 G HN 0.832 nan 8.290 nan 0.000 0.502 102 T N -4.625 109.938 114.554 0.015 0.000 3.177 102 T HA 0.471 4.821 4.350 0.000 0.000 0.267 102 T C 1.508 176.215 174.700 0.013 0.000 0.858 102 T CA 1.008 63.114 62.100 0.011 0.000 0.846 102 T CB 0.049 68.924 68.868 0.010 0.000 1.256 102 T HN 1.563 nan 8.240 nan 0.000 0.601 103 G N 1.561 110.374 108.800 0.022 0.000 2.683 103 G HA2 0.486 4.447 3.960 0.000 0.000 0.260 103 G HA3 0.486 4.447 3.960 0.000 0.000 0.260 103 G C 0.539 175.454 174.900 0.026 0.000 1.238 103 G CA 0.182 45.296 45.100 0.022 0.000 0.934 103 G HN 1.043 nan 8.290 nan 0.000 0.534 104 I N -1.845 118.736 120.570 0.018 0.000 5.519 104 I HA -0.174 3.996 4.170 0.000 0.000 0.126 104 I C 0.212 176.330 176.117 0.001 0.000 1.814 104 I CA -0.510 60.801 61.300 0.019 0.000 2.037 104 I CB -1.500 36.530 38.000 0.049 0.000 3.353 104 I HN 0.407 nan 8.210 nan 0.000 0.169 105 I N 2.255 122.820 120.570 -0.008 0.000 2.278 105 I HA 0.491 4.661 4.170 0.000 0.000 0.296 105 I C 0.863 176.965 176.117 -0.025 0.000 1.121 105 I CA 0.740 62.032 61.300 -0.013 0.000 1.267 105 I CB -0.060 37.934 38.000 -0.009 0.000 1.447 105 I HN 0.433 nan 8.210 nan 0.000 0.509 106 A N 4.848 127.653 122.820 -0.025 0.000 2.535 106 A HA 0.890 5.210 4.320 0.000 0.000 0.296 106 A C -0.265 177.301 177.584 -0.030 0.000 1.248 106 A CA -0.404 51.611 52.037 -0.036 0.000 0.686 106 A CB 0.789 19.764 19.000 -0.042 0.000 1.315 106 A HN 0.540 nan 8.150 nan 0.000 0.460 107 G N -1.467 107.312 108.800 -0.035 0.000 2.613 107 G HA2 0.503 4.463 3.960 0.000 0.000 0.303 107 G HA3 0.503 4.463 3.960 0.000 0.000 0.303 107 G C 0.985 175.873 174.900 -0.020 0.000 1.312 107 G CA 0.284 45.367 45.100 -0.029 0.000 1.036 107 G HN 1.503 nan 8.290 nan 0.000 0.513 108 G N 0.362 109.154 108.800 -0.014 0.000 2.900 108 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 108 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 108 G C 2.053 176.950 174.900 -0.005 0.000 1.359 108 G CA 2.692 47.789 45.100 -0.006 0.000 0.800 108 G HN 1.240 nan 8.290 nan 0.000 0.680 109 A N 0.129 122.945 122.820 -0.006 0.000 1.869 109 A HA -0.205 4.115 4.320 0.000 0.000 0.218 109 A C 2.579 180.152 177.584 -0.019 0.000 1.203 109 A CA 2.932 54.963 52.037 -0.009 0.000 0.638 109 A CB -0.620 18.369 19.000 -0.018 0.000 0.831 109 A HN 0.480 nan 8.150 nan 0.000 0.450 110 M N -1.768 117.814 119.600 -0.030 0.000 2.108 110 M HA -0.264 4.216 4.480 0.000 0.000 0.257 110 M C 2.289 178.573 176.300 -0.027 0.000 1.071 110 M CA 2.241 57.518 55.300 -0.037 0.000 1.093 110 M CB -0.552 32.021 32.600 -0.045 0.000 1.345 110 M HN 0.523 nan 8.290 nan 0.000 0.403 111 R N 0.982 121.471 120.500 -0.018 0.000 2.171 111 R HA -0.200 4.141 4.340 0.000 0.000 0.232 111 R C 2.083 178.383 176.300 0.000 0.000 1.116 111 R CA 2.701 58.796 56.100 -0.008 0.000 0.901 111 R CB -1.238 29.059 30.300 -0.004 0.000 0.850 111 R HN 0.352 nan 8.270 nan 0.000 0.431 112 A N -0.207 122.616 122.820 0.005 0.000 1.882 112 A HA -0.262 4.058 4.320 0.000 0.000 0.220 112 A C 2.489 180.082 177.584 0.014 0.000 1.253 112 A CA 2.691 54.737 52.037 0.014 0.000 0.664 112 A CB -1.394 17.618 19.000 0.020 0.000 0.838 112 A HN 0.290 nan 8.150 nan 0.000 0.460 113 V N -0.211 119.707 119.914 0.007 0.000 2.363 113 V HA -0.317 3.803 4.120 0.000 0.000 0.254 113 V C 2.551 178.643 176.094 -0.004 0.000 1.074 113 V CA 2.260 64.563 62.300 0.004 0.000 1.069 113 V CB -0.689 31.122 31.823 -0.020 0.000 0.659 113 V HN 0.551 nan 8.190 nan 0.000 0.455 114 L N -0.059 121.158 121.223 -0.011 0.000 2.049 114 L HA -0.092 4.248 4.340 0.000 0.000 0.203 114 L C 2.406 179.276 176.870 0.000 0.000 1.074 114 L CA 1.619 56.448 54.840 -0.019 0.000 0.749 114 L CB -0.579 41.464 42.059 -0.026 0.000 0.907 114 L HN 0.505 nan 8.230 nan 0.000 0.439 115 E N 0.841 121.060 120.200 0.032 0.000 2.438 115 E HA -0.073 4.277 4.350 0.000 0.000 0.192 115 E C 0.991 177.635 176.600 0.073 0.000 1.110 115 E CA 0.764 57.214 56.400 0.083 0.000 0.893 115 E CB 0.198 29.945 29.700 0.078 0.000 0.990 115 E HN 0.429 nan 8.360 nan 0.000 0.490 116 V N -4.885 115.050 119.914 0.035 0.000 3.392 116 V HA 0.522 4.642 4.120 0.000 0.000 0.294 116 V C 1.414 177.514 176.094 0.009 0.000 1.561 116 V CA 0.235 62.553 62.300 0.030 0.000 1.056 116 V CB 0.594 32.435 31.823 0.029 0.000 0.882 116 V HN 0.204 nan 8.190 nan 0.000 0.440 117 A N 0.757 123.570 122.820 -0.011 0.000 2.063 117 A HA 0.673 4.993 4.320 0.000 0.000 0.211 117 A C 1.683 179.234 177.584 -0.056 0.000 1.177 117 A CA 0.819 52.840 52.037 -0.026 0.000 0.759 117 A CB -0.088 18.894 19.000 -0.031 0.000 0.857 117 A HN 2.013 nan 8.150 nan 0.000 0.468 118 G N -0.598 108.145 108.800 -0.096 0.000 3.035 118 G HA2 0.290 4.250 3.960 0.000 0.000 0.214 118 G HA3 0.290 4.250 3.960 0.000 0.000 0.214 118 G C -0.496 174.257 174.900 -0.246 0.000 1.063 118 G CA -0.132 44.861 45.100 -0.179 0.000 1.109 118 G HN 1.713 nan 8.290 nan 0.000 0.563 119 V N -2.349 117.358 119.914 -0.345 0.000 2.770 119 V HA 0.537 4.657 4.120 0.000 0.000 0.280 119 V C -0.054 175.902 176.094 -0.229 0.000 1.189 119 V CA -0.833 61.302 62.300 -0.275 0.000 0.932 119 V CB 0.412 32.153 31.823 -0.137 0.000 1.065 119 V HN 0.564 nan 8.190 nan 0.000 0.462 120 H N 3.239 122.293 119.070 -0.026 0.000 2.528 120 H HA 0.337 4.893 4.556 0.000 0.000 0.282 120 H C 0.742 176.055 175.328 -0.025 0.000 1.097 120 H CA 0.137 56.171 56.048 -0.023 0.000 1.121 120 H CB 0.596 30.348 29.762 -0.017 0.000 1.590 120 H HN 0.772 nan 8.280 nan 0.000 0.553 121 N N 1.057 119.771 118.700 0.024 0.000 2.735 121 N HA 0.101 4.841 4.740 0.000 0.000 0.312 121 N C -0.958 174.536 175.510 -0.026 0.000 1.843 121 N CA -0.089 52.961 53.050 0.001 0.000 0.945 121 N CB 0.863 39.339 38.487 -0.019 0.000 1.299 121 N HN -0.057 nan 8.380 nan 0.000 0.489 122 V N 0.905 120.807 119.914 -0.020 0.000 2.472 122 V HA 0.505 4.625 4.120 0.000 0.000 0.290 122 V C 0.093 176.157 176.094 -0.049 0.000 1.037 122 V CA -0.631 61.640 62.300 -0.047 0.000 0.908 122 V CB 1.891 33.690 31.823 -0.039 0.000 0.985 122 V HN 0.339 nan 8.190 nan 0.000 0.454 123 L N 4.285 125.458 121.223 -0.082 0.000 2.491 123 L HA 0.843 5.184 4.340 0.000 0.000 0.267 123 L C -0.400 176.385 176.870 -0.142 0.000 0.971 123 L CA -0.325 54.471 54.840 -0.073 0.000 0.857 123 L CB 1.795 43.834 42.059 -0.034 0.000 1.226 123 L HN 0.812 nan 8.230 nan 0.000 0.408 124 A N 3.484 126.241 122.820 -0.104 0.000 2.491 124 A HA 0.608 4.928 4.320 0.000 0.000 0.293 124 A C -1.413 176.129 177.584 -0.070 0.000 1.047 124 A CA -0.646 51.314 52.037 -0.129 0.000 0.735 124 A CB 1.994 20.898 19.000 -0.160 0.000 1.281 124 A HN 0.582 nan 8.150 nan 0.000 0.398 125 K N 1.556 121.927 120.400 -0.048 0.000 2.156 125 K HA 0.770 5.090 4.320 0.000 0.000 0.254 125 K C -0.281 176.177 176.600 -0.237 0.000 0.950 125 K CA -0.365 55.810 56.287 -0.186 0.000 0.849 125 K CB 1.662 33.955 32.500 -0.346 0.000 1.100 125 K HN 1.018 nan 8.250 nan 0.000 0.434 126 A N 4.121 126.808 122.820 -0.222 0.000 2.280 126 A HA 0.364 4.684 4.320 0.000 0.000 0.320 126 A C -1.260 176.229 177.584 -0.158 0.000 1.366 126 A CA -0.552 51.410 52.037 -0.126 0.000 0.938 126 A CB -0.118 18.849 19.000 -0.054 0.000 1.157 126 A HN 0.675 nan 8.150 nan 0.000 0.536 127 Y N 1.762 122.091 120.300 0.049 0.000 2.295 127 Y HA 0.535 5.085 4.550 0.000 0.000 0.331 127 Y C 1.515 177.431 175.900 0.026 0.000 1.311 127 Y CA 0.863 58.983 58.100 0.034 0.000 1.430 127 Y CB 0.624 39.102 38.460 0.031 0.000 1.339 127 Y HN 1.258 nan 8.280 nan 0.000 0.552 128 G N 0.300 109.218 108.800 0.196 0.000 2.512 128 G HA2 -0.218 3.742 3.960 0.000 0.000 0.240 128 G HA3 -0.218 3.742 3.960 0.000 0.000 0.240 128 G C -0.558 174.384 174.900 0.071 0.000 1.246 128 G CA -0.395 44.770 45.100 0.109 0.000 0.919 128 G HN 1.212 nan 8.290 nan 0.000 0.577 129 S N -0.537 115.195 115.700 0.053 0.000 2.499 129 S HA 0.587 5.057 4.470 0.000 0.000 0.279 129 S C 0.646 175.265 174.600 0.032 0.000 1.219 129 S CA 0.829 59.051 58.200 0.038 0.000 1.062 129 S CB 1.514 64.733 63.200 0.031 0.000 0.978 129 S HN 2.101 nan 8.310 nan 0.000 0.489 130 T N -0.170 114.398 114.554 0.023 0.000 3.218 130 T HA 0.246 4.597 4.350 0.000 0.000 0.236 130 T C 0.066 174.774 174.700 0.014 0.000 1.005 130 T CA -0.755 61.354 62.100 0.014 0.000 1.055 130 T CB -1.172 67.699 68.868 0.005 0.000 1.136 130 T HN 0.788 nan 8.240 nan 0.000 0.577 131 N N 2.749 121.460 118.700 0.018 0.000 2.405 131 N HA 0.120 4.860 4.740 0.000 0.000 0.260 131 N C -1.193 174.325 175.510 0.015 0.000 1.152 131 N CA -1.954 51.108 53.050 0.021 0.000 0.948 131 N CB 1.217 39.719 38.487 0.025 0.000 1.111 131 N HN 0.067 nan 8.380 nan 0.000 0.485 132 P HA -0.295 nan 4.420 nan 0.000 0.214 132 P C 1.625 178.927 177.300 0.004 0.000 1.164 132 P CA 1.644 64.754 63.100 0.018 0.000 0.942 132 P CB -0.262 31.466 31.700 0.047 0.000 0.791 133 I N -2.923 117.675 120.570 0.046 0.000 2.367 133 I HA -0.254 3.916 4.170 0.000 0.000 0.256 133 I C 1.935 177.995 176.117 -0.095 0.000 1.132 133 I CA 2.240 63.561 61.300 0.035 0.000 1.397 133 I CB -0.640 37.386 38.000 0.043 0.000 1.074 133 I HN -0.069 nan 8.210 nan 0.000 0.435 134 N N 0.301 118.955 118.700 -0.077 0.000 2.348 134 N HA 0.067 4.807 4.740 0.000 0.000 0.183 134 N C 1.698 177.142 175.510 -0.110 0.000 1.094 134 N CA 0.815 53.805 53.050 -0.099 0.000 0.885 134 N CB 0.491 38.990 38.487 0.020 0.000 1.065 134 N HN 0.335 nan 8.380 nan 0.000 0.472 135 V N 1.175 121.044 119.914 -0.075 0.000 2.307 135 V HA -0.138 3.982 4.120 0.000 0.000 0.245 135 V C 2.516 178.536 176.094 -0.124 0.000 1.045 135 V CA 1.488 63.748 62.300 -0.066 0.000 1.024 135 V CB -0.708 31.094 31.823 -0.035 0.000 0.651 135 V HN 0.148 nan 8.190 nan 0.000 0.449 136 V N 2.411 122.225 119.914 -0.165 0.000 2.255 136 V HA -0.290 3.831 4.120 0.000 0.000 0.247 136 V C 2.740 178.594 176.094 -0.401 0.000 1.051 136 V CA 2.595 64.758 62.300 -0.229 0.000 1.018 136 V CB -0.707 31.000 31.823 -0.194 0.000 0.641 136 V HN 0.669 nan 8.190 nan 0.000 0.445 137 R N 1.044 121.158 120.500 -0.643 0.000 2.152 137 R HA 0.006 4.346 4.340 0.000 0.000 0.232 137 R C 2.371 178.434 176.300 -0.396 0.000 1.117 137 R CA 1.451 57.080 56.100 -0.784 0.000 0.981 137 R CB -1.211 28.475 30.300 -1.024 0.000 0.870 137 R HN 0.578 nan 8.270 nan 0.000 0.451 138 A N 2.157 124.824 122.820 -0.254 0.000 1.873 138 A HA -0.257 4.063 4.320 0.000 0.000 0.218 138 A C 2.525 180.068 177.584 -0.067 0.000 1.193 138 A CA 2.518 54.511 52.037 -0.073 0.000 0.629 138 A CB -1.200 17.785 19.000 -0.025 0.000 0.826 138 A HN 0.600 nan 8.150 nan 0.000 0.447 139 T N -1.493 113.001 114.554 -0.099 0.000 2.812 139 T HA -0.034 4.316 4.350 0.000 0.000 0.264 139 T C 1.807 176.460 174.700 -0.078 0.000 1.042 139 T CA 1.348 63.403 62.100 -0.076 0.000 1.140 139 T CB -0.629 68.191 68.868 -0.080 0.000 0.870 139 T HN 0.377 nan 8.240 nan 0.000 0.445 140 I N 1.611 122.111 120.570 -0.117 0.000 2.454 140 I HA -0.125 4.045 4.170 0.000 0.000 0.254 140 I C 2.251 178.346 176.117 -0.038 0.000 1.156 140 I CA 1.350 62.604 61.300 -0.078 0.000 1.433 140 I CB -0.665 37.275 38.000 -0.101 0.000 1.082 140 I HN 0.253 nan 8.210 nan 0.000 0.432 141 D N 1.406 121.782 120.400 -0.041 0.000 2.097 141 D HA -0.092 4.548 4.640 0.000 0.000 0.197 141 D C 2.169 178.474 176.300 0.008 0.000 0.984 141 D CA 1.541 55.544 54.000 0.004 0.000 0.826 141 D CB -0.384 40.434 40.800 0.029 0.000 0.973 141 D HN 0.346 nan 8.370 nan 0.000 0.460 142 G N 1.823 110.622 108.800 -0.002 0.000 2.777 142 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 142 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 142 G C 0.675 175.562 174.900 -0.021 0.000 1.295 142 G CA 0.351 45.449 45.100 -0.003 0.000 0.800 142 G HN 0.307 nan 8.290 nan 0.000 0.637 143 L N 0.827 122.023 121.223 -0.045 0.000 2.742 143 L HA 0.198 4.538 4.340 0.000 0.000 0.275 143 L C 1.052 177.909 176.870 -0.021 0.000 1.141 143 L CA 0.501 55.311 54.840 -0.051 0.000 0.987 143 L CB 0.273 42.298 42.059 -0.055 0.000 1.319 143 L HN 0.403 nan 8.230 nan 0.000 0.478 144 E N 1.297 121.490 120.200 -0.011 0.000 1.122 144 E HA -0.115 4.235 4.350 0.000 0.000 0.204 144 E C 0.392 177.007 176.600 0.025 0.000 0.854 144 E CA 0.193 56.599 56.400 0.010 0.000 0.854 144 E CB -0.384 29.327 29.700 0.018 0.000 4.918 144 E HN 0.678 nan 8.360 nan 0.000 0.557 145 N N 0.914 119.633 118.700 0.030 0.000 2.280 145 N HA 0.138 4.878 4.740 0.000 0.000 0.192 145 N C 0.899 176.472 175.510 0.106 0.000 1.109 145 N CA 0.371 53.458 53.050 0.062 0.000 0.855 145 N CB 0.149 38.677 38.487 0.068 0.000 0.974 145 N HN 0.424 nan 8.380 nan 0.000 0.482 146 M N -0.626 119.011 119.600 0.062 0.000 2.409 146 M HA 0.418 4.899 4.480 0.000 0.000 0.329 146 M C -0.866 175.498 176.300 0.108 0.000 1.180 146 M CA -0.295 55.068 55.300 0.104 0.000 1.053 146 M CB 1.270 33.731 32.600 -0.232 0.000 1.586 146 M HN -0.203 nan 8.290 nan 0.000 0.461 147 N N 1.720 120.532 118.700 0.186 0.000 2.314 147 N HA 0.257 4.997 4.740 0.000 0.000 0.304 147 N C -1.394 174.173 175.510 0.095 0.000 1.073 147 N CA -0.570 52.545 53.050 0.108 0.000 0.822 147 N CB 2.137 40.679 38.487 0.091 0.000 1.280 147 N HN 0.793 nan 8.380 nan 0.000 0.489 148 S N 1.223 116.954 115.700 0.052 0.000 2.548 148 S HA 0.191 4.661 4.470 0.000 0.000 0.277 148 S C -1.414 173.210 174.600 0.041 0.000 1.315 148 S CA -1.325 56.899 58.200 0.040 0.000 1.050 148 S CB 0.699 63.912 63.200 0.021 0.000 0.918 148 S HN 0.289 nan 8.310 nan 0.000 0.497 149 P HA -0.149 nan 4.420 nan 0.000 0.217 149 P C 1.156 178.469 177.300 0.021 0.000 1.148 149 P CA 1.125 64.244 63.100 0.031 0.000 0.834 149 P CB 0.099 31.815 31.700 0.027 0.000 0.783 150 E N -1.187 119.025 120.200 0.019 0.000 2.118 150 E HA -0.192 4.158 4.350 0.000 0.000 0.195 150 E C 1.943 178.552 176.600 0.015 0.000 0.992 150 E CA 1.149 57.558 56.400 0.014 0.000 0.804 150 E CB -0.652 29.055 29.700 0.012 0.000 0.741 150 E HN 0.359 nan 8.360 nan 0.000 0.458 151 M N 0.292 119.903 119.600 0.019 0.000 2.236 151 M HA -0.083 4.398 4.480 0.000 0.000 0.266 151 M C 2.053 178.364 176.300 0.018 0.000 1.070 151 M CA 0.776 56.087 55.300 0.019 0.000 1.137 151 M CB 0.286 32.900 32.600 0.023 0.000 1.378 151 M HN -0.119 nan 8.290 nan 0.000 0.426 152 V N 0.691 120.617 119.914 0.020 0.000 2.626 152 V HA -0.161 3.959 4.120 0.000 0.000 0.252 152 V C 2.552 178.652 176.094 0.010 0.000 1.067 152 V CA 1.541 63.850 62.300 0.015 0.000 1.081 152 V CB -1.459 30.372 31.823 0.013 0.000 0.686 152 V HN 0.605 nan 8.190 nan 0.000 0.468 153 A N 0.358 123.184 122.820 0.011 0.000 1.969 153 A HA -0.066 4.254 4.320 0.000 0.000 0.218 153 A C 2.439 180.027 177.584 0.007 0.000 1.169 153 A CA 1.751 53.793 52.037 0.008 0.000 0.635 153 A CB -0.620 18.386 19.000 0.009 0.000 0.810 153 A HN 0.556 nan 8.150 nan 0.000 0.445 154 A N 0.160 122.985 122.820 0.009 0.000 1.978 154 A HA -0.126 4.194 4.320 0.000 0.000 0.220 154 A C 1.535 179.123 177.584 0.007 0.000 1.170 154 A CA 1.305 53.347 52.037 0.008 0.000 0.636 154 A CB -0.406 18.600 19.000 0.009 0.000 0.810 154 A HN 0.494 nan 8.150 nan 0.000 0.448 155 K N 0.918 121.323 120.400 0.007 0.000 3.245 155 K HA 0.094 4.414 4.320 0.000 0.000 0.285 155 K C -0.312 176.291 176.600 0.003 0.000 1.156 155 K CA 0.093 56.383 56.287 0.005 0.000 1.162 155 K CB -0.067 32.435 32.500 0.005 0.000 1.365 155 K HN 0.226 nan 8.250 nan 0.000 0.316 156 R N 0.161 120.663 120.500 0.004 0.000 2.778 156 R HA 0.537 4.877 4.340 0.000 0.000 0.277 156 R C 0.243 176.545 176.300 0.003 0.000 0.977 156 R CA -0.554 55.548 56.100 0.003 0.000 0.950 156 R CB 2.086 32.388 30.300 0.003 0.000 1.165 156 R HN 0.420 nan 8.270 nan 0.000 0.474 157 G N 0.585 109.386 108.800 0.002 0.000 2.921 157 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 157 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 157 G C -1.155 173.746 174.900 0.002 0.000 1.370 157 G CA -0.418 44.683 45.100 0.002 0.000 0.847 157 G HN 0.297 nan 8.290 nan 0.000 0.532 158 K N 0.000 120.401 120.400 0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.288 56.287 0.001 0.000 0.838 158 K CB 0.000 32.501 32.500 0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543